General Information of the Compound
| Compound ID |
CP0408073
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]-2-phenoxyethanamine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C25H27NO3
|
||||||||||||||||||
| Molecular Weight |
389.495
|
||||||||||||||||||
| Canonical SMILES |
C(COc1ccccc1)NCC1COCC(O1)(c1ccccc1)c1ccccc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H27NO3/c1-4-10-21(11-5-1)25(22-12-6-2-7-13-22)20-27-19-24(29-25)18-26-16-17-28-23-14-8-3-9-15-23/h1-15,24,26H,16-20H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZCYQPTKLMLTYQD-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000048 | PC-3 | Homo sapiens (Human) | 2 |
| 1 |
GI50 = 4100 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| 2 |
GI50 = 23600 nM
|
TI
LI
LO
TS
|
|